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	hartrees
Energy at 0K	-499.936848
Energy at 298.15K	-499.939803
HF Energy	-499.936848
Nuclear repulsion energy	51.168648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3082	3082	24.04	158.51	0.00	0.00
2	A₁	1342	1342	9.17	0.03	0.75	0.86
3	A₁	748	748	27.10	15.36	0.15	0.26
4	E	3199	3199	3.82	53.90	0.75	0.86
4	E	3199	3199	3.82	53.91	0.75	0.86
5	E	1445	1445	6.35	4.06	0.75	0.86
5	E	1445	1445	6.35	4.05	0.75	0.86
6	E	1015	1015	2.38	0.64	0.75	0.86
6	E	1015	1015	2.38	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.129
Cl2	0.000	0.000	0.658
H3	0.000	1.038	-1.473
H4	0.899	-0.519	-1.473
H5	-0.899	-0.519	-1.473

	C1	Cl2	H3	H4	H5
C1		1.7877	1.0936	1.0936	1.0936
Cl2	1.7877		2.3708	2.3708	2.3708
H3	1.0936	2.3708		1.7983	1.7983
H4	1.0936	2.3708	1.7983		1.7983
H5	1.0936	2.3708	1.7983	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.312	Cl2	C1	H4	108.312
Cl2	C1	H5	108.312	H3	C1	H4	110.605
H3	C1	H5	110.605	H4	C1	H5	110.605

All results from a given calculation for CH₃Cl (Methyl chloride)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.130
2	Cl	0.184
3	H	-0.018
4	H	-0.018
5	H	-0.018

	x	y	z	Total
	0.000	0.000	-1.975	1.975
CHELPG
AIM
ESP

<r²>	36.875
(<r²>)^1/2	6.072

All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃Cl (Methyl chloride)